Modern computational chemistry methods on advanced computer architectures are now capable of predicting catalytic reactions with enough reliability to provide useful information. The reactions of alcohols as models for biomass and the splitting of water on transition metal oxide clusters will be described. The dehydration, dehydrogenation, and condensation (ether formation) reactions of alcohols will be described. The roles of multiple alcohols or an additional water will be described. Water splitting is shown to be governed by a proton-coupled, electron transfer process on the excited state potential energy surface. The reactions of C2H4, CO, H2, and N2 on metal ions in the acid site of a zeolite and of Ir nanoclusters will also be described. This work is supported by the U.S. DOE Office of Science, Basic Energy Sciences.

Computational studies of catalytic reactions of metal oxide clusters and metal ions in zeolites

253rd National Meeting (2017)

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